Detailed information for compound 277112
Basic information
Technical information
- TDR Targets ID: 277112
- Name: (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl )methanone
- MW: 273.241 | Formula: C14H11NO5
-
H donors: 2
H acceptors: 5
LogP: 3.3
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O
- InChi: 1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
- InChiKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- Tolcapone
- (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone
- (3,4-dihydroxy-5-nitrophenyl)-(p-tolyl)methanone
- (3,4-dihydroxy-5-nitro-phenyl)-(4-methylphenyl)methanone
- 134308-13-7
- Tasmar (TN)
- InChI=1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H
- C07949
- D00786
- Ro-40-7592
- (3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
- 3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone
- CCRIS 7904
- Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-
- Ro 40-7592
- Tasmar
- Tolcapone [USAN:INN]
- Tolcapone (JAN/USAN/INN)
- LS-91226
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | peroxisome proliferator-activated receptor delta | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | G protein-coupled receptor 35 | Starlite/ChEMBL | No references |
| Homo sapiens | catechol-O-methyltransferase | Starlite/ChEMBL | References |
| Homo sapiens | androgen receptor | Starlite/ChEMBL | No references |
| Rattus norvegicus | Catechol O-methyltransferase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Mycobacterium tuberculosis | Probable catechol-O-methyltransferase | Get druggable targets OG5_131164 | All targets in OG5_131164 |
| Candida albicans | potential catechol-O-methyltransferase | Get druggable targets OG5_131164 | All targets in OG5_131164 |
| Candida albicans | hypothetical protein | Get druggable targets OG5_131164 | All targets in OG5_131164 |
| Mycobacterium ulcerans | O-methyltransferase | Get druggable targets OG5_131164 | All targets in OG5_131164 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Giardia lamblia | Hypothetical protein | catechol-O-methyltransferase | 271 aa | 220 aa | 20.9 % |
| Brugia malayi | ecdysteroid receptor | peroxisome proliferator-activated receptor delta | 441 aa | 369 aa | 24.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | O-methyltransferase family protein | 0.0145 | 0.075 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable catechol-O-methyltransferase | 0.125 | 0.8929 | 1 |
| Wolbachia endosymbiont of Brugia malayi | O-methyltransferase | 0.0145 | 0.075 | 0.5 |
| Mycobacterium leprae | PROBABLE METHYLTRANSFERASE | 0.0145 | 0.075 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Schistosoma mansoni | o-methyltransferase | 0.0145 | 0.075 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0 | 0.5 |
| Brugia malayi | O-methyltransferase | 0.0145 | 0.075 | 1 |
| Schistosoma mansoni | o-methyltransferase | 0.0145 | 0.075 | 1 |
| Onchocerca volvulus | 0.0145 | 0.075 | 0.5 | |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Loa Loa (eye worm) | O-methyltransferase | 0.0145 | 0.075 | 0.5 |
| Brugia malayi | O-methyltransferase family protein | 0.0145 | 0.075 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0145 | 0.075 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Schistosoma mansoni | o-methyltransferase | 0.0145 | 0.075 | 1 |
| Schistosoma mansoni | o-methyltransferase | 0.0145 | 0.075 | 1 |
| Onchocerca volvulus | 0.0145 | 0.075 | 0.5 | |
| Brugia malayi | O-methyltransferase family protein | 0.0145 | 0.075 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Binding affinity to His-tagged human recombinant soluble COMT after 1 hr in presence of active Tcp-CC-13 by Western blot analysis | ChEMBL. | 27074629 | |
| Activity (ADMET) | Substrate of human UDP-glucuronosyltransferase UGT2B15 | ChEMBL. | No reference | |
| Activity (binding) | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution at 16 uM after 50 mins by resonant waveguide grating biosensor analysis in presence of GPR35 antagonist ML-145 | ChEMBL. | No reference | |
| Activity (binding) | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis | ChEMBL. | No reference | |
| Activity (binding) | Binding affinity to His-tagged human recombinant soluble COMT after 1 hr in presence of active Tcp-CC-13 by streptavidin based Western blot analysis | ChEMBL. | 27074629 | |
| Activity (binding) | Binding affinity to human recombinant HIBCH assessed as intensity fold change of cumulated normalized intensity of protein between capture and competition assay at 100 uM after 1 hr in presence of inactive Tcp-CC-14 by differential competition capture compound mass spectrometry | ChEMBL. | 27074629 | |
| Activity (ADMET) | < 20 % | Mitochondrial toxicity in human HepG2 cells assessed as mitochondrial membrane potential levels at 50 uM by TMRE-based mitochondria membrane potential assay relative to control | ChEMBL. | 27074629 |
| CL (ADMET) | = 2.7 ml min-1 kg-1 | In vivo clearance of the compound in human | ChEMBL. | 10602692 |
| CL (ADMET) | = 0 ml/min.kg | Renal clearance in human | ChEMBL. | 22685216 |
| CL (ADMET) | = 1.9 ml/min.kg | Total body clearance in human | ChEMBL. | 19445515 |
| Clearance (ADMET) | = 1.2 ul min-1 | In vitro clearance of the compound in human in 1000000 cells | ChEMBL. | 10602692 |
| CL_renal (ADMET) | = 0 ml/min.kg | Renal clearance in human | ChEMBL. | 19445515 |
| Drug metabolism (ADMET) | Activity of human UGT1A9 expressed in insect cells assessed as reduction in compound level after 30 mins | ChEMBL. | 22685216 | |
| EC50 (binding) | = 7.44 uM | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis | ChEMBL. | No reference |
| EC50 (binding) | = 49.2 uM | Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay | ChEMBL. | No reference |
| Efficacy (binding) | = 25 % | Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay relative to zaprinast | ChEMBL. | No reference |
| Efficacy (binding) | = 400 pM | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis relative to control | ChEMBL. | No reference |
| FC (ADMET) | = 2.3 | Binding affinity to AKR1B10 in human HepG2 assessed as intensity fold change of cumulated normalized intensity of protein between capture and competition assay at 100 uM after 1 hr in presence of inactive Tcp-CC 14 by differential competition capture compound mass spectrometry | ChEMBL. | 27074629 |
| FC (ADMET) | = 2.4 | Binding affinity to PDXK in human HepG2 assessed as intensity fold change of cumulated normalized intensity of protein between capture and competition assay at 100 uM after 1 hr in presence of inactive Tcp-CC 14 by differential competition capture compound mass spectrometry | ChEMBL. | 27074629 |
| FC (ADMET) | = 4.12 | Binding affinity to CCBL2 in human HepG2 assessed as intensity fold change of cumulated normalized intensity of protein between capture and competition assay at 100 uM after 1 hr in presence of active Tcp-CC-13 by differential competition capture compound mass spectrometry | ChEMBL. | 27074629 |
| FC (ADMET) | = 5.82 | Binding affinity to GCDH in human HepG2 assessed as intensity fold change of cumulated normalized intensity of protein between capture and competition assay at 100 uM after 1 hr in presence of active Tcp-CC-13 by differential competition capture compound mass spectrometry | ChEMBL. | 27074629 |
| FC (ADMET) | = 7.59 | Binding affinity to ADL1 in human HepG2 assessed as intensity fold change of cumulated normalized intensity of protein between capture and competition assay at 100 uM after 1 hr in presence of active Tcp-CC-13 by differential competition capture compound mass spectrometry | ChEMBL. | 27074629 |
| FC (binding) | = 12.05 | Binding affinity to COMT in human HepG2 assessed as intensity fold change of cumulated normalized intensity of protein between capture and competition assay at 100 uM after 1 hr in presence of active Tcp-CC-13 by differential competition capture compound mass spectrometry | ChEMBL. | 27074629 |
| FC (binding) | = 14.2 | Binding affinity to human recombinant HIBCH assessed as intensity fold change of cumulated normalized intensity of protein between capture and competition assay at 100 uM after 1 hr in presence of active Tcp-CC-13 by differential competition capture compound mass spectrometry | ChEMBL. | 27074629 |
| fCmax (ADMET) | = 0.476 uM | Unbound Cmax in human plasma | ChEMBL. | 21965623 |
| IC50 (binding) | = 2.2 nM | Inhibition of Catechol O-methyltransferase activity in rat brain | ChEMBL. | 11806720 |
| IC50 (binding) | = 2.2 nM | Inhibition of Catechol O-methyltransferase activity in rat brain | ChEMBL. | 11806720 |
| IC50 (binding) | = 2.2 nM | Inhibition of rat COMT | ChEMBL. | 26935940 |
| IC50 (binding) | = 127 nM | Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate assay in presence of SAM | ChEMBL. | 27074629 |
| IC50 (binding) | = 0.93 uM | Inhibitory activity against COMT in rat liver | ChEMBL. | 16335931 |
| IC50 (binding) | = 0.93 uM | Inhibitory activity against COMT in rat liver | ChEMBL. | 16335931 |
| IC50 (binding) | = 2.2 uM | Inhibitory activity against COMT in rat brain | ChEMBL. | 16335931 |
| IC50 (binding) | = 2.2 uM | Inhibitory activity against COMT in rat brain | ChEMBL. | 16335931 |
| IC50 (binding) | = 47.2 uM | Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake | ChEMBL. | 21965623 |
| IC50 (binding) | = 50 uM | Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter driven TK-luciferase reporter gene assay | ChEMBL. | 25581017 |
| IC50 (binding) | = 119.6 uM | Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake | ChEMBL. | 21965623 |
| IC50 (binding) | = 927 uM | Inhibition of Catechol O-methyltransferase activity in rat liver | ChEMBL. | 11806720 |
| IC50 (binding) | = 927 uM | Inhibition of Catechol O-methyltransferase activity in rat liver | ChEMBL. | 11806720 |
| Inhibition (functional) | = 6.8 % | Inhibition of COMT in NMRI mouse liver homogenates assessed as metanephrine formation at 30 mg/kg, po measured after 6 hrs relative to control | ChEMBL. | 20334432 |
| Inhibition (functional) | = 15.1 % | Inhibition of COMT in NMRI mouse liver homogenates assessed as metanephrine formation at 3 mg/kg, po measured after 3 hrs relative to control | ChEMBL. | 20334432 |
| Inhibition (binding) | = 67 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 9 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 67 % | Percentage inhibitory activity against COMT for 9h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 67 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 9 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 67 % | Percentage inhibitory activity against COMT for 9h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 71.8 % | Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity at 100 uM after 24 hrs by CACCC-responsive promoter driven TK-luciferase reporter gene assay | ChEMBL. | 25581017 |
| Inhibition (binding) | = 78 % | Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 9 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 78 % | Percentage inhibitory activity against COMT for 9h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 78 % | Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 9 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 78 % | Percentage inhibitory activity against COMT for 9h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 86 % | percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 6 hr after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 86 % | Percentage inhibitory activity against COMT for 6h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 86 % | Inhibition of central COMT in mouse brain at 30 mg/kg, po by gastric tube after 6 hrs | ChEMBL. | 15566291 |
| Inhibition (binding) | = 86 % | percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 6 hr after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 86 % | Percentage inhibitory activity against COMT for 6h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 86 % | Inhibition of central COMT in mouse brain at 30 mg/kg, po by gastric tube after 6 hrs | ChEMBL. | 15566291 |
| Inhibition (binding) | = 94 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 6 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 94 % | Percentage inhibitory activity against COMT for 6h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 94 % | Inhibition of peripheral COMT in mouse liver at 30 mg/kg, po by gastric tube after 6 hrs | ChEMBL. | 15566291 |
| Inhibition (binding) | = 94 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 6 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 94 % | Percentage inhibitory activity against COMT for 6h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 94 % | Inhibition of peripheral COMT in mouse liver at 30 mg/kg, po by gastric tube after 6 hrs | ChEMBL. | 15566291 |
| Inhibition (binding) | = 97 % | Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 3 h after its administration | ChEMBL. | 11806720 |
| Inhibition (binding) | = 97 % | Inhibition of Catechol O-methyltransferase activity in SK-N-SH cells at a concentration of 100 nM | ChEMBL. | 11806720 |
| Inhibition (binding) | = 97 % | Percentage inhibitory activity against COMT at 100nM in human neuroblastoma SK-N-SH cells | ChEMBL. | 16335931 |
| Inhibition (functional) | = 97 % | Percentage inhibitory activity against COMT for 3h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 97 % | Inhibition of COMT in human SK-N-SH cells at 100 nM | ChEMBL. | 15566291 |
| Inhibition (binding) | = 97 % | Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 3 h after its administration | ChEMBL. | 11806720 |
| Inhibition (binding) | = 97 % | Inhibition of Catechol O-methyltransferase activity in SK-N-SH cells at a concentration of 100 nM | ChEMBL. | 11806720 |
| Inhibition (binding) | = 97 % | Percentage inhibitory activity against COMT at 100nM in human neuroblastoma SK-N-SH cells | ChEMBL. | 16335931 |
| Inhibition (functional) | = 97 % | Percentage inhibitory activity against COMT for 3h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 97 % | Inhibition of COMT in human SK-N-SH cells at 100 nM | ChEMBL. | 15566291 |
| Inhibition (binding) | = 98 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 3 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 98 % | Percentage inhibitory activity against COMT for 3h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 98 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 3 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 98 % | Percentage inhibitory activity against COMT for 3h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 99 % | Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 0.5 h after its administration | ChEMBL. | 11806720 |
| Inhibition (binding) | = 99 % | Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 1 hr after its administration | ChEMBL. | 11806720 |
| Inhibition (binding) | = 99 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 1 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 99 % | Percentage inhibitory activity against COMT for 0.5h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (functional) | = 99 % | Percentage inhibitory activity against COMT for 1h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (functional) | = 99 % | Percentage inhibitory activity against COMT for 1h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 99 % | Inhibition of peripheral COMT in mouse liver at 30 mg/kg, po by gastric tube after 1 hr | ChEMBL. | 15566291 |
| Inhibition (binding) | = 99 % | Inhibition of central COMT in mouse brain at 30 mg/kg, po by gastric tube after 1 hr | ChEMBL. | 15566291 |
| Inhibition (binding) | = 99 % | Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 0.5 h after its administration | ChEMBL. | 11806720 |
| Inhibition (binding) | = 99 % | Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 1 hr after its administration | ChEMBL. | 11806720 |
| Inhibition (binding) | = 99 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 1 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 99 % | Percentage inhibitory activity against COMT for 0.5h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (functional) | = 99 % | Percentage inhibitory activity against COMT for 1h in homogenates of rat brain administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (functional) | = 99 % | Percentage inhibitory activity against COMT for 1h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 99 % | Inhibition of central COMT in mouse brain at 30 mg/kg, po by gastric tube after 1 hr | ChEMBL. | 15566291 |
| Inhibition (binding) | = 99 % | Inhibition of peripheral COMT in mouse liver at 30 mg/kg, po by gastric tube after 1 hr | ChEMBL. | 15566291 |
| Inhibition (binding) | = 100 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 0.5 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 100 % | Percentage inhibitory activity against COMT for 0.5h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Inhibition (binding) | = 100 % | Percent inhibition of Catechol O-methyltransferase activity in rat liver at dose of 30 mg/kg determined at 0.5 h after its administration | ChEMBL. | 11806720 |
| Inhibition (functional) | = 100 % | Percentage inhibitory activity against COMT for 0.5h in homogenates of rat liver administered with 30mg/kg by Gastric tube | ChEMBL. | 16335931 |
| Km (binding) | = 66 uM | Drug glucuronidation reaction catalyzed by human recombinant UGT1A9 | ChEMBL. | 15781124 |
| Km (binding) | = 429 uM | Drug glucuronidation reaction catalyzed by human recombinant UGT2B15 | ChEMBL. | 15781124 |
| Potency (functional) | 0.266 uM | PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.216 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.3076 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.4941 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.2998 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.4481 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.8006 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 26.8325 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 27.5357 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 32.1968 uM | PUBCHEM_BIOASSAY: Biochemical firefly luciferase enzyme assay for NPC. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 68.5896 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 68.5896 uM | PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| PPB (ADMET) | Binding affinity to human recombinant HIBCH after 1 hr in presence of active Tcp-CC-13 by Western blot analysis | ChEMBL. | 27074629 | |
| Vmax (binding) | = 24 pmol/min/mg protein | Drug glucuronidation reaction catalyzed by human recombinant UGT2B15 | ChEMBL. | 15781124 |
| Vmax (binding) | = 480 pmol/min/mg protein | Drug glucuronidation reaction catalyzed by human recombinant UGT1A9 | ChEMBL. | 15781124 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- Search by CAS
- ChEMBL: CHEMBL1324
- DrugBank: DB00323
- PubChem: 4659569
Bibliographic References
8 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.